PF-04971729 - Moligand™, 10mM in DMSO , Sodium/glucose cotransporter 2 inhibitor, CAS No.1210344-57-2, Sodium/glucose cotransporter 2 inhibitor

CAS: 1210344-57-2 Cat. No.: P420918 Formula: C₂₂H₂₅ClO₇ Peso molecolare: 436.88 Numero EC: 810-048-1

QUALITÀ & PUREZZA Moligand™, 10mM in DMSO

Synonyms

(1S,2S,3S,4R,5S)-5-(4-Chloro-3-(4-ethoxybenzyl)phenyl)-1-hydroxymethyl-6,8-dioxabicyclo(3.2.1)octane-2,3,4-triol | ERTUGLIFLOZIN COMPONENT OF SEGLUROMET | NCGC00163125-02 | AS-35204 | beta-L-Idopyranose, 1,6-anhydro-1-C-[4-chloro-3-[(4-ethoxyphenyl)methyl

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Panoramica

PF-04971729(Ertugliflozin) is a potent and selective inhibitor of the sodium-dependent glucose cotransporter 2(SGLT2).

Ertugliflozin (MK-8835, PF-04971729) is a potent and selective sodium-dependent glucose cotransporter 2 inhibitor with IC50 values of 0.877 nM for h-SGLT2 and 1000-fold higher for h-SGLT1.

Specifiche

Sinonimi

(1S,2S,3S,4R,5S)-5-(4-Chloro-3-(4-ethoxybenzyl)phenyl)-1-hydroxymethyl-6,8-dioxabicyclo(3.2.1)octane-2,3,4-triol | ERTUGLIFLOZIN COMPONENT OF SEGLUROMET | NCGC00163125-02 | AS-35204 | beta-L-Idopyranose, 1,6-anhydro-1-C-[4-chloro-3-[(4-ethoxyphenyl)methyl

Specifiche e purezza

Moligand™, 10mM in DMSO

Meccanismi biochimici e fisiologici

PF-04971729, a potent and selective inhibitor of the sodium-dependent glucose cotransporter 2, is currently in phase 2 trials for the treatment of diabetes mellitus. Inhibitory effects against the organic cation transporter 2-mediated upt

Condizioni di conservazione di stoccaggio

Store at -80°C

Spedito in

Dry ice packs + Cold packs

Questo prodotto richiede spedizione a catena fredda. I servizi di terra e altri servizi economici non sono disponibili.

Grado

Moligand™

Tipo di azione

INHIBITOR

Meccanismo d'azione

Sodium/glucose cotransporter 2 inhibitor

Proprietà del prodotto

ALogP

1.7

Nomi e identificatori

Pubchem Sid

528771177

Sorrisi canonici

CCOC1=CC=C(C=C1)CC2=C(C=CC(=C2)C34C(C(C(C(O3)(CO4)CO)O)O)O)Cl

IUPAC Name

(1S,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol

InChIKey

MCIACXAZCBVDEE-CUUWFGFTSA-N

INCHI

1S/C22H25ClO7/c1-2-28-16-6-3-13(4-7-16)9-14-10-15(5-8-17(14)23)22-20(27)18(25)19(26)21(11-24,30-22)12-29-22/h3-8,10,18-20,24-27H,2,9,11-12H2,1H3/t18-,19-,20+,21-,22-/m0/s1

Isomeri SMILES

CCOC1=CC=C(C=C1)CC2=C(C=CC(=C2)[C@@]34[C@@H]([C@H]([C@@H]([C@@](O3)(CO4)CO)O)O)O)Cl

Peso molecolare

436.88

Reaxy-Rn

38898059

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=38898059&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Diphenylmethanes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Diphenylmethanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylmethanes
• Alternative Parents: Phenoxy compounds Phenol ethers Alkyl aryl ethers Oxepanes Chlorobenzenes Ketals Oxanes Aryl chlorides Monosaccharides 1,3-dioxolanes Secondary alcohols Polyols Oxacyclic compounds Primary alcohols Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Diphenylmethane - Phenoxy compound - Phenol ether - Halobenzene - Chlorobenzene - Oxepane - Ketal - Alkyl aryl ether - Monosaccharide - Oxane - Aryl chloride - Aryl halide - Meta-dioxolane - Secondary alcohol - Polyol - Ether - Organoheterocyclic compound - Oxacycle - Acetal - Organic oxygen compound - Organohalogen compound - Organochloride - Organooxygen compound - Primary alcohol - Alcohol - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

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SLC5A4 Tchem Solute carrier family 5 member 4 (1 Activities)

Discover Target: SLC5A4

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

SLC5A2 Tclin Sodium/glucose cotransporter 2 (4 Activities)

Discover Target: SLC5A2

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

SLC5A1 Tclin Sodium/glucose cotransporter 1 (2 Activities)

Discover Target: SLC5A1

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Homo sapiens (32628 Activities)

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SLC22A8 Tclin Solute carrier family 22 member 8 (241 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

SLC22A2 Tchem Solute carrier family 22 member 2 (261 Activities)

Discover Target: SLC22A2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

SLC5A4 Tchem Low affinity sodium-glucose cotransporter (30 Activities)

Discover Target: SLC5A4

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Hdac6 Histone deacetylase 6 (222 Activities)

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Slc5a1 Sodium/glucose cotransporter 1 (11 Activities)

Discover Target: Slc5a1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Slc5a2 Sodium/glucose cotransporter 2 (17 Activities)

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Canis familiaris (36305 Activities)

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rep Replicase polyprotein 1ab (378 Activities)

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Slc22a6 Solute carrier family 22 member 6 (141 Activities)

Discover Target: Slc22a6

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Plasma (328 Activities)

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Slc22a3 Solute carrier family 22 member 3 (35 Activities)

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Liver microsome (341 Activities)

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Meccanismi d'azione

Proprietà chimiche e fisiche

• Punto di fusione (°C): 65 - 66℃
• Peso molecolare: 436.900 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 6
• Exact Mass: 436.129 Da
• Monoisotopic Mass: 436.129 Da
• Topological Polar Surface Area: 109.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 586.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 5
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1